N,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide

C22H25N3O4S — CID 18980205

IUPACN,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2cc3c(c4c2CCN(C)C4)NC(=O)C3=O)cc1
InChIInChI=1S/C22H25N3O4S/c1-4-25(5-2)30(28,29)15-8-6-14(7-9-15)17-12-18-20(23-22(27)21(18)26)19-13-24(3)11-10-16(17)19/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,23,26,27)
InChIKeyXTPAUDWONINRCF-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.51
Rot. Bonds5

About N,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide

N,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide (PubChem CID 18980205) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide
PubChem CID18980205
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2cc3c(c4c2CCN(C)C4)NC(=O)C3=O)cc1
InChIInChI=1S/C22H25N3O4S/c1-4-25(5-2)30(28,29)15-8-6-14(7-9-15)17-12-18-20(23-22(27)21(18)26)19-13-24(3)11-10-16(17)19/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,23,26,27)
InChIKeyXTPAUDWONINRCF-UHFFFAOYSA-N
XLogP2.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(2-hydroxyethyl)-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide
CID 57025411
2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid
CID 136649648
2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 172949048
4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide
CID 166094206
N,N-diethyl-4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide
CID 47014257
N,N-diethyl-4-(4-oxo-2,3-dihydroquinoline-1-carbonyl)benzenesulfonamide
CID 110424746
tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 59647428
N,N-diethyl-4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)benzenesulfonamide
CID 8750581
N,N-diethyl-4-(2-methyl-3-pyridinyl)benzenesulfonamide
CID 90168120
4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide
CID 118532827
4-[4-(7-methyl-1,6,8,9-tetrahydropyrrolo[2,3-f]isoquinolin-5-yl)phenyl]sulfonylmorpholine
CID 67763321
2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16806228

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide (CID 18980205) is N,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2cc3c(c4c2CCN(C)C4)NC(=O)C3=O)cc1.
What is the InChIKey of N,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide?
The InChIKey is XTPAUDWONINRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-25(5-2)30(28,29)15-8-6-14(7-9-15)17-12-18-20(23-22(27)21(18)26)19-13-24(3)11-10-16(17)19/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,23,26,27).
What are the key properties of N,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide?
N,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide has a molecular weight of 427.53 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide is sourced from PubChem (CID 18980205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).